- 10 Jun, 2009 10 commits
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Michael Sherman authored
Thanks to Chris, we now know that the Langevin friction parameter is in ONE OVER picoseconds, NOT picoseconds!!
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Christopher Bruns authored
Added doxygenable comment that Langevin friction coefficient is in units of collisions per picosecond (as opposed to picoseconds), which Sherm and I deduced by reading reference implementation and testing extreme values.
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Michael Sherman authored
Checkin CMake for building the C wrappers. Checkin first attempt at Fortran 95 interface in the form of an OpenMM module. I don't know any way to build this with CMake.
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Michael Sherman authored
Check in early attempt at NaCl example in Fortran; needs to be modified to match the latest C++ and C examples.
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Michael Sherman authored
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Michael Sherman authored
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Michael Sherman authored
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Michael Sherman authored
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Michael Sherman authored
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Michael Sherman authored
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- 09 Jun, 2009 2 commits
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Christopher Bruns authored
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Michael Sherman authored
This is the "final" version of the HelloSodiumChloride example in C++. It has now been reorganized to put all the OpenMM calls in a few high-level functions whose interfaces do not use OpenMM. Also, the periodic box is gone with GBSA implicit solvation in place instead.
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- 04 Jun, 2009 1 commit
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Peter Eastman authored
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- 03 Jun, 2009 1 commit
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Peter Eastman authored
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- 02 Jun, 2009 5 commits
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Michael Sherman authored
Per workshop dryrun, leave OpenMM:: namespace prefix explicit to clarify what's part of OpenMM and what's not.
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Michael Sherman authored
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Michael Sherman authored
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Michael Sherman authored
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Michael Sherman authored
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- 28 May, 2009 1 commit
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Michael Sherman authored
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- 22 May, 2009 1 commit
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Rossen Apostolov authored
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- 21 May, 2009 3 commits
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Peter Eastman authored
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Michael Sherman authored
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Rossen Apostolov authored
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- 20 May, 2009 1 commit
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Peter Eastman authored
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- 19 May, 2009 2 commits
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Michael Sherman authored
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Rossen Apostolov authored
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- 18 May, 2009 1 commit
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Peter Eastman authored
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- 16 May, 2009 2 commits
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Mark Friedrichs authored
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Mark Friedrichs authored
License header changes; force duplication factor to 4; fixed potential problem w/ Shake -- if no constraints, pgm crashes
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- 15 May, 2009 4 commits
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Michael Sherman authored
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Peter Eastman authored
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Peter Eastman authored
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Rossen Apostolov authored
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- 14 May, 2009 4 commits
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Michael Sherman authored
I'm checking in very early attempts at OpenMM Hello World examples so Chris and I can work on them together.
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Michael Sherman authored
Eliminate some VC++ build problems via the usual expedient of explicit casts from unsigned to signed and from double to float. TNT Arrays apparently can't be indexed with unsigned because VC++ finds something ambiguous then above their operator[] methods.
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Christopher Bruns authored
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Peter Eastman authored
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- 13 May, 2009 1 commit
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Peter Eastman authored
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- 12 May, 2009 1 commit
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Michael Sherman authored
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